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	hartrees
Energy at 0K	-359.164450
Energy at 298.15K	-359.172140
HF Energy	-359.164450
Nuclear repulsion energy	248.190620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3058	10.89
2	A'	2988	2971	13.12
3	A'	2970	2952	14.88
4	A'	1731	1721	309.49
5	A'	1442	1434	1.57
6	A'	1422	1414	4.93
7	A'	1356	1348	13.72
8	A'	1334	1326	72.25
9	A'	1276	1268	178.26
10	A'	1102	1096	13.58
11	A'	1022	1017	36.74
12	A'	887	882	9.33
13	A'	809	805	222.13
14	A'	654	650	70.27
15	A'	536	533	3.25
16	A'	353	351	0.81
17	A'	215	214	0.56
18	A"	3081	3063	16.72
19	A"	3019	3001	16.30
20	A"	1404	1396	7.12
21	A"	1226	1219	0.35
22	A"	1121	1115	4.25
23	A"	794	789	0.84
24	A"	730	725	12.95
25	A"	251	250	0.48
26	A"	135	134	0.96
27	A"	78	78	0.13

Atom	x (Å)	y (Å)	z (Å)
N1	1.123	-0.346	0.000
O2	0.000	0.590	0.000
O3	2.189	0.224	0.000
O4	0.851	-1.533	0.000
C5	-1.285	-0.078	0.000
C6	-2.325	1.029	0.000
H7	-1.366	-0.727	0.898
H8	-1.366	-0.727	-0.898
H9	-3.339	0.583	0.000
H10	-2.226	1.669	0.898
H11	-2.226	1.669	-0.898

	N1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11
N1		1.4617	1.2091	1.2179	2.4225	3.7119	2.6729	2.6729	4.5572	4.0101	4.0101
O2	1.4617		2.2193	2.2874	1.4478	2.3660	2.0987	2.0987	3.3388	2.6317	2.6317
O3	1.2091	2.2193		2.2088	3.4869	4.5850	3.7877	3.7877	5.5393	4.7312	4.7312
O4	1.2179	2.2874	2.2088		2.5848	4.0809	2.5243	2.5243	4.6938	4.5310	4.5310
C5	2.4225	1.4478	3.4869	2.5848		1.5189	1.1108	1.1108	2.1575	2.1781	2.1781
C6	3.7119	2.3660	4.5850	4.0809	1.5189		2.1929	2.1929	1.1080	1.1075	1.1075
H7	2.6729	2.0987	3.7877	2.5243	1.1108	2.1929		1.7957	2.5323	2.5455	3.1154
H8	2.6729	2.0987	3.7877	2.5243	1.1108	2.1929	1.7957		2.5323	3.1154	2.5455
H9	4.5572	3.3388	5.5393	4.6938	2.1575	1.1080	2.5323	2.5323		1.7964	1.7964
H10	4.0101	2.6317	4.7312	4.5310	2.1781	1.1075	2.5455	3.1154	1.7964		1.7968
H11	4.0101	2.6317	4.7312	4.5310	2.1781	1.1075	3.1154	2.5455	1.7964	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	O2	C5	112.735	O2	N1	O3	112.045
O2	N1	O4	116.921	O2	C5	C6	105.760
O2	C5	H7	109.517	O2	C5	H8	109.517
O3	N1	O4	131.034	C5	C6	H9	109.436
C5	C6	H10	111.091	C5	C6	H11	111.091
C6	C5	H7	112.074	C6	C5	H8	112.074
H7	C5	H8	107.863	H9	C6	H10	108.357
H9	C6	H11	108.357	H10	C6	H11	108.427

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	0.348
2	O	-0.227
3	O	-0.183
4	O	-0.191
5	C	0.073
6	C	-0.072
7	H	0.048
8	H	0.048
9	H	0.046
10	H	0.054
11	H	0.054

	x	y	z	Total
	-2.841	0.177	0.000	2.846
CHELPG
AIM
ESP

	x	y	z
x	8.893	-0.410	0.000
y	-0.410	6.465	0.000
z	0.000	0.000	4.330

<r²>	181.331
(<r²>)^1/2	13.466

All results from a given calculation for C2H5NO3 (Nitric acid, ethyl ester)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅NO₃ (Nitric acid, ethyl ester)